ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate

C26H38O3 — CID 172702260

IUPACethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H38O3/c1-4-29-24(28)13-8-18(17-27)21-11-12-22-20-10-9-19-7-5-6-15-25(19,2)23(20)14-16-26(21,22)3/h7-8,13,17-18,20-23H,4-6,9-12,14-16H2,1-3H3/b13-8+/t18-,20-,21+,22-,23-,25-,26+/m0/s1
InChIKeyDCRYZDTXIQEJSI-JAJXAWCZSA-N
MW398.59 g/mol
LogP5.89
Rot. Bonds5

About ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate

ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate (PubChem CID 172702260) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate
PubChem CID172702260
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Nameethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H38O3/c1-4-29-24(28)13-8-18(17-27)21-11-12-22-20-10-9-19-7-5-6-15-25(19,2)23(20)14-16-26(21,22)3/h7-8,13,17-18,20-23H,4-6,9-12,14-16H2,1-3H3/b13-8+/t18-,20-,21+,22-,23-,25-,26+/m0/s1
InChIKeyDCRYZDTXIQEJSI-JAJXAWCZSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate with MolForge

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Related Compounds

ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 91508744
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 124911550
2-[1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-3,4-dihydro-2H-pyrrole
CID 154398110
1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,3-difluoroprop-2-en-1-one
CID 154288346
methyl 4-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoate
CID 73190081
methyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 15250909
2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-16-oxo-1,2,3,6,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
CID 163840860
ethyl (E,4R)-4-[(10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 166916577
(8R,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-16,17-diol
CID 25112725
ethyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 176726577
6-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-one
CID 170790668
2-[(13S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 130253718

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate?
The IUPAC name of ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate (CID 172702260) is ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate is CCOC(=O)/C=C/[C@@H](C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate?
The InChIKey is DCRYZDTXIQEJSI-JAJXAWCZSA-N. The full InChI is InChI=1S/C26H38O3/c1-4-29-24(28)13-8-18(17-27)21-11-12-22-20-10-9-19-7-5-6-15-25(19,2)23(20)14-16-26(21,22)3/h7-8,13,17-18,20-23H,4-6,9-12,14-16H2,1-3H3/b13-8+/t18-,20-,21+,22-,23-,25-,26+/m0/s1.
What are the key properties of ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate?
ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate has a molecular weight of 398.59 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-oxopent-2-enoate is sourced from PubChem (CID 172702260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).